2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C26H24ClFN2O5 — CID 66654214

IUPAC2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1ccc(OCC(=O)N2CCc3cc(F)ccc3C2c2cc(Cl)ccc2OCC(=O)O)c(C)n1
InChIInChI=1S/C26H24ClFN2O5/c1-15-3-7-22(16(2)29-15)34-13-24(31)30-10-9-17-11-19(28)5-6-20(17)26(30)21-12-18(27)4-8-23(21)35-14-25(32)33/h3-8,11-12,26H,9-10,13-14H2,1-2H3,(H,32,33)
InChIKeyFUFYFKYUOSDQBD-UHFFFAOYSA-N
MW498.94 g/mol
LogP4.51
Rot. Bonds7

About 2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654214) has the molecular formula C26H24ClFN2O5 and a molecular weight of 498.94 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66654214
Molecular FormulaC26H24ClFN2O5
Molecular Weight498.94 g/mol
Exact Mass498.14
IUPAC Name2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1ccc(OCC(=O)N2CCc3cc(F)ccc3C2c2cc(Cl)ccc2OCC(=O)O)c(C)n1
InChIInChI=1S/C26H24ClFN2O5/c1-15-3-7-22(16(2)29-15)34-13-24(31)30-10-9-17-11-19(28)5-6-20(17)26(30)21-12-18(27)4-8-23(21)35-14-25(32)33/h3-8,11-12,26H,9-10,13-14H2,1-2H3,(H,32,33)
InChIKeyFUFYFKYUOSDQBD-UHFFFAOYSA-N
XLogP4.51
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654214) is 2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cc1ccc(OCC(=O)N2CCc3cc(F)ccc3C2c2cc(Cl)ccc2OCC(=O)O)c(C)n1.
What is the InChIKey of 2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is FUFYFKYUOSDQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O5/c1-15-3-7-22(16(2)29-15)34-13-24(31)30-10-9-17-11-19(28)5-6-20(17)26(30)21-12-18(27)4-8-23(21)35-14-25(32)33/h3-8,11-12,26H,9-10,13-14H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 498.94 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[2-[(2,6-dimethyl-3-pyridinyl)oxy]acetyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).